caa a22 4500 378890123 CHVBK 20180305123452.0 cr unu---uuuuu 161128e20040601xx s 000 0 eng 10.1524/zkri.219.6.345.34638 doi (NATIONALLICENCE)gruyter-10.1524/zkri.219.6.345.34638 Mechanism of the pressure induced reconstructive transformation of KCl from the NaCl type to the CsCl type structure [Elektronische Daten] [Dirk Zahn, Stefano Leoni] The mechanism of the B1-B2 reconstructive phase transition in KCl is elucidated by a combination of geometric modeling and path sampling molecular dynamics simulations. Even for the limited size of the simulation system collective movements of the ions are found to be disfavored. Instead, the phase transition is observed to be initiated by a small nucleus, which grows in the course of the transition process. Both phases are separated by an interface exhibiting a B33 structure. © 2004 Oldenbourg Wissenschaftsverlag GmbH Crystallography nationallicence Inorganic chemistry nationallicence Organic chemistry nationallicence Zahn Dirk aut Leoni Stefano aut Zeitschrift für Kristallographie - Crystalline Materials De Gruyter Oldenbourg 219/6(2004-06-01), 345-347 2194-4946 219:6<345 2004 219 zkri https://doi.org/10.1524/zkri.219.6.345.34638 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1524/zkri.219.6.345.34638 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zahn Dirk aut NATIONALLICENCE 700 1- Leoni Stefano aut NATIONALLICENCE 773 0- Zeitschrift für Kristallographie - Crystalline Materials De Gruyter Oldenbourg 219/6(2004-06-01), 345-347 2194-4946 219:6<345 2004 219 zkri CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter